FMO DATABASE

FMODB ID: 727RK

Calculation Name: 1SZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SZQ

Chain ID: A

ChEMBL ID:

UniProt ID: P77243

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	473
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9212413.914584
FMO2-HF: Nuclear repulsion	9026309.814178
FMO2-HF: Total energy	-186104.100407
FMO2-MP2: Total energy	-186645.075206

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
81.716	85.973	2.299	-2.571	-3.985	0.021

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.949 / q_NPA : -0.994

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	13	ASP	-1	-0.740	-0.840	3.866	29.588	31.048	-0.010	-0.706	-0.744	0.002
4	A	14	ARG	1	0.834	0.902	6.806	-21.782	-21.782	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.757	-0.863	8.198	22.696	22.696	0.000	0.000	0.000	0.000
6	A	16	ILE	0	-0.024	-0.012	8.262	-1.816	-1.816	0.000	0.000	0.000	0.000
7	A	17	VAL	0	0.002	-0.008	5.686	-0.980	-0.980	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.853	-0.900	9.015	18.488	18.488	0.000	0.000	0.000	0.000
9	A	19	ILE	0	-0.032	-0.017	12.307	-1.366	-1.366	0.000	0.000	0.000	0.000
10	A	20	VAL	0	0.020	0.011	10.762	-1.406	-1.406	0.000	0.000	0.000	0.000
11	A	21	ASP	-1	-0.764	-0.860	10.641	22.300	22.300	0.000	0.000	0.000	0.000
12	A	22	TYR	0	-0.049	-0.036	13.675	-1.256	-1.256	0.000	0.000	0.000	0.000
13	A	23	VAL	0	-0.030	-0.024	15.406	-1.003	-1.003	0.000	0.000	0.000	0.000
14	A	24	MET	0	-0.011	0.013	13.947	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	25	ASN	0	-0.067	-0.023	14.223	-0.986	-0.986	0.000	0.000	0.000	0.000
16	A	26	TYR	0	-0.036	0.006	18.392	-0.584	-0.584	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.855	-0.926	20.566	11.218	11.218	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.040	-0.021	24.299	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	29	SER	0	-0.017	-0.017	27.063	-0.279	-0.279	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.064	-0.044	29.411	-0.473	-0.473	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.956	0.960	31.296	-8.012	-8.012	0.000	0.000	0.000	0.000
22	A	32	VAL	0	0.082	0.035	34.293	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.036	0.049	30.004	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	34	TYR	0	0.029	-0.012	28.566	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.855	-0.907	33.478	7.824	7.824	0.000	0.000	0.000	0.000
26	A	36	THR	0	-0.030	-0.043	34.099	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	37	ALA	0	0.038	0.003	31.605	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	38	HIS	0	-0.058	-0.037	33.519	0.023	0.023	0.000	0.000	0.000	0.000
29	A	39	TYR	0	0.045	0.009	36.474	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	40	CYS	0	0.012	0.018	34.194	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.021	0.016	33.664	0.021	0.021	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.018	-0.010	35.822	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.818	-0.900	38.372	7.601	7.601	0.000	0.000	0.000	0.000
34	A	44	THR	0	-0.002	-0.011	33.478	0.007	0.007	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.018	-0.016	36.216	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.007	0.004	38.566	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.030	-0.011	38.513	-0.193	-0.193	0.000	0.000	0.000	0.000
38	A	48	GLY	0	0.008	0.004	38.836	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.039	-0.027	39.527	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.813	-0.891	43.086	6.702	6.702	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.011	0.001	40.633	-0.118	-0.118	0.000	0.000	0.000	0.000
42	A	52	LEU	0	-0.010	0.007	41.606	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.816	-0.871	43.986	6.302	6.302	0.000	0.000	0.000	0.000
44	A	54	TYR	0	-0.055	-0.031	44.562	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.009	-0.013	45.061	0.158	0.158	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.018	-0.018	43.841	0.107	0.107	0.000	0.000	0.000	0.000
47	A	57	CYS	0	0.017	0.037	39.316	0.199	0.199	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.947	0.942	40.800	-6.554	-6.554	0.000	0.000	0.000	0.000
49	A	59	LYS	1	0.827	0.921	40.947	-7.535	-7.535	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.050	-0.025	37.034	0.017	0.017	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.028	0.010	37.325	0.237	0.237	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.034	0.019	38.410	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.019	-0.023	36.690	0.272	0.272	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.027	0.012	32.088	-0.150	-0.150	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.023	0.018	36.779	-0.129	-0.129	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.008	0.004	39.900	0.007	0.007	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.029	0.018	43.010	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	68	THR	0	-0.059	-0.040	36.664	0.062	0.062	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.015	-0.005	39.687	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.003	0.000	33.713	0.132	0.132	0.000	0.000	0.000	0.000
61	A	71	PRO	0	-0.001	-0.005	35.434	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	72	ASN	0	-0.037	-0.033	34.156	0.009	0.009	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.007	0.010	34.230	0.222	0.222	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.048	-0.023	31.633	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.824	0.886	34.869	-7.745	-7.745	0.000	0.000	0.000	0.000
66	A	76	VAL	0	-0.006	0.002	35.687	0.061	0.061	0.000	0.000	0.000	0.000
67	A	77	PRO	0	0.014	0.011	37.015	-0.231	-0.231	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.065	0.019	40.040	0.022	0.022	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.071	-0.040	40.925	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.034	0.015	43.466	0.076	0.076	0.000	0.000	0.000	0.000
71	A	81	PHE	0	-0.012	-0.012	39.142	0.003	0.003	0.000	0.000	0.000	0.000
72	A	82	GLN	0	0.046	0.020	38.084	0.091	0.091	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.032	0.005	34.510	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.782	-0.881	30.185	10.029	10.029	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.047	0.009	27.161	-0.118	-0.118	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.020	0.021	25.271	0.156	0.156	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.008	0.009	27.885	0.185	0.185	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.028	-0.014	31.348	-0.245	-0.245	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.019	0.023	27.538	-0.179	-0.179	0.000	0.000	0.000	0.000
80	A	90	PHE	0	-0.039	-0.008	29.589	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.005	-0.016	31.047	-0.446	-0.446	0.000	0.000	0.000	0.000
82	A	92	ILE	0	0.034	0.015	32.533	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.051	0.017	30.998	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.048	-0.030	31.997	-0.081	-0.081	0.000	0.000	0.000	0.000
85	A	95	MET	0	-0.054	-0.020	34.460	-0.178	-0.178	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.059	-0.018	31.816	-0.149	-0.149	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.759	0.884	31.579	-9.380	-9.380	0.000	0.000	0.000	0.000
88	A	98	TRP	0	0.001	0.008	35.482	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.014	-0.009	38.426	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.826	-0.883	36.571	8.408	8.408	0.000	0.000	0.000	0.000
91	A	101	PHE	0	0.002	-0.007	38.544	0.078	0.078	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.121	0.043	33.538	-0.250	-0.250	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.735	-0.826	32.693	9.376	9.376	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.087	-0.062	33.756	0.024	0.024	0.000	0.000	0.000	0.000
95	A	105	TRP	0	0.020	0.013	27.088	-0.234	-0.234	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.033	0.028	31.679	0.162	0.162	0.000	0.000	0.000	0.000
97	A	107	ALA	0	0.025	0.008	28.163	0.064	0.064	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.013	0.023	26.864	-0.240	-0.240	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.801	-0.884	26.137	11.097	11.097	0.000	0.000	0.000	0.000
100	A	110	TRP	0	-0.004	0.001	28.405	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.031	0.010	29.024	0.224	0.224	0.000	0.000	0.000	0.000
102	A	112	HIS	1	0.764	0.857	29.862	-9.399	-9.399	0.000	0.000	0.000	0.000
103	A	113	PRO	0	0.052	0.052	27.409	0.112	0.112	0.000	0.000	0.000	0.000
104	A	114	SER	0	0.020	-0.022	28.431	0.201	0.201	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.769	-0.899	28.996	9.668	9.668	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.022	-0.029	24.249	0.468	0.468	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.010	0.002	27.051	0.173	0.173	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.024	0.008	29.717	-0.128	-0.128	0.000	0.000	0.000	0.000
109	A	119	GLY	0	0.061	0.017	25.789	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.024	0.011	25.372	0.084	0.084	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.025	0.004	27.130	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	122	ALA	0	-0.022	0.000	28.644	-0.140	-0.140	0.000	0.000	0.000	0.000
113	A	123	THR	0	0.011	-0.012	24.004	0.038	0.038	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.066	0.021	27.225	-0.094	-0.094	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.759	-0.846	29.074	8.449	8.449	0.000	0.000	0.000	0.000
116	A	126	TRP	0	0.038	0.019	25.967	-0.068	-0.068	0.000	0.000	0.000	0.000
117	A	127	LEU	0	-0.007	0.006	24.792	-0.147	-0.147	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.016	-0.020	29.348	-0.156	-0.156	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.729	0.832	32.459	-8.517	-8.517	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.004	-0.007	30.802	-0.345	-0.345	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.011	0.024	31.042	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.029	0.011	32.702	-0.184	-0.184	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.039	-0.014	35.751	-0.183	-0.183	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.038	-0.023	33.151	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	135	GLY	0	-0.001	0.012	35.426	0.034	0.034	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.785	0.874	31.117	-8.949	-8.949	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.024	0.013	32.265	-0.160	-0.160	0.000	0.000	0.000	0.000
128	A	138	PRO	0	0.000	0.007	31.806	0.304	0.304	0.000	0.000	0.000	0.000
129	A	139	LEU	0	-0.002	0.008	26.674	0.042	0.042	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.014	0.006	31.065	-0.273	-0.273	0.000	0.000	0.000	0.000
131	A	141	MET	0	-0.001	-0.006	31.712	0.362	0.362	0.000	0.000	0.000	0.000
132	A	142	LYS	1	0.810	0.908	30.825	-9.063	-9.063	0.000	0.000	0.000	0.000
133	A	143	GLN	0	0.050	0.031	26.820	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	144	VAL	0	0.032	0.012	27.508	0.373	0.373	0.000	0.000	0.000	0.000
135	A	145	LEU	0	0.016	0.010	29.082	0.121	0.121	0.000	0.000	0.000	0.000
136	A	146	THR	0	0.018	0.015	24.889	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.024	0.020	24.421	0.323	0.323	0.000	0.000	0.000	0.000
138	A	148	MET	0	-0.036	-0.016	25.045	0.220	0.220	0.000	0.000	0.000	0.000
139	A	149	ILE	0	0.010	0.015	26.341	0.174	0.174	0.000	0.000	0.000	0.000
140	A	150	LYS	1	0.855	0.931	20.169	-13.557	-13.557	0.000	0.000	0.000	0.000
141	A	151	ALA	0	0.005	0.005	22.328	0.495	0.495	0.000	0.000	0.000	0.000
142	A	152	HIS	0	-0.012	-0.042	23.699	0.403	0.403	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.719	-0.846	22.455	11.657	11.657	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.023	0.010	18.254	0.228	0.228	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.032	0.015	20.915	0.055	0.055	0.000	0.000	0.000	0.000
146	A	156	GLY	0	0.006	-0.015	22.966	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	157	CYS	0	-0.014	-0.019	21.271	-0.350	-0.350	0.000	0.000	0.000	0.000
148	A	158	ILE	0	0.001	0.017	17.891	0.130	0.130	0.000	0.000	0.000	0.000
149	A	159	ALA	0	-0.008	-0.010	21.011	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	160	LEU	0	-0.034	-0.010	24.201	-0.454	-0.454	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.809	-0.889	23.438	11.450	11.450	0.000	0.000	0.000	0.000
152	A	162	ASN	0	-0.041	-0.017	20.590	0.185	0.185	0.000	0.000	0.000	0.000
153	A	163	SER	0	-0.044	-0.017	23.638	-0.195	-0.195	0.000	0.000	0.000	0.000
154	A	164	PHE	0	0.041	-0.001	19.978	0.201	0.201	0.000	0.000	0.000	0.000
155	A	165	ASN	0	0.045	0.000	25.422	-0.249	-0.249	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.903	0.965	27.762	-10.456	-10.456	0.000	0.000	0.000	0.000
157	A	167	VAL	0	-0.030	-0.027	23.466	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.007	0.025	26.779	0.052	0.052	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.005	0.006	22.354	-0.262	-0.262	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.752	-0.887	26.207	9.866	9.866	0.000	0.000	0.000	0.000
161	A	171	HIS	0	0.082	0.053	25.426	0.189	0.189	0.000	0.000	0.000	0.000
162	A	172	VAL	0	-0.046	-0.022	25.235	0.297	0.297	0.000	0.000	0.000	0.000
163	A	173	LEU	0	0.016	0.009	19.865	0.154	0.154	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.013	0.007	20.250	0.561	0.561	0.000	0.000	0.000	0.000
165	A	175	VAL	0	-0.045	-0.001	21.655	0.145	0.145	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.809	0.898	19.041	-14.715	-14.715	0.000	0.000	0.000	0.000
167	A	177	VAL	0	0.028	0.032	15.760	0.287	0.287	0.000	0.000	0.000	0.000
168	A	178	ALA	0	-0.003	0.000	17.772	0.486	0.486	0.000	0.000	0.000	0.000
169	A	179	SER	0	0.005	-0.009	20.138	-0.204	-0.204	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.048	-0.036	15.696	-0.133	-0.133	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.019	0.013	15.864	0.286	0.286	0.000	0.000	0.000	0.000
172	A	182	VAL	0	0.002	0.003	16.793	-0.029	-0.029	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.017	-0.015	20.184	-0.336	-0.336	0.000	0.000	0.000	0.000
174	A	184	ALA	0	0.008	-0.003	15.782	-0.224	-0.224	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.944	-0.973	17.203	13.963	13.963	0.000	0.000	0.000	0.000
176	A	186	MET	0	0.023	0.030	18.302	-0.613	-0.613	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.089	-0.049	19.827	-0.620	-0.620	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.036	-0.007	20.380	-0.209	-0.209	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.061	-0.011	15.493	-0.077	-0.077	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.022	-0.059	12.586	0.591	0.591	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.857	0.872	6.456	-28.264	-28.264	0.000	0.000	0.000	0.000
182	A	192	GLU	-1	-0.836	-0.905	5.878	39.399	39.399	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.772	-0.851	8.802	19.758	19.758	0.000	0.000	0.000	0.000
184	A	194	ILE	0	0.007	-0.001	11.739	-0.214	-0.214	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.012	0.000	5.650	-0.799	-0.799	0.000	0.000	0.000	0.000
186	A	196	ASN	0	-0.027	-0.023	7.267	0.372	0.372	0.000	0.000	0.000	0.000
187	A	197	ALA	0	0.040	0.019	9.384	-0.711	-0.711	0.000	0.000	0.000	0.000
188	A	198	VAL	0	-0.021	-0.016	11.247	-0.964	-0.964	0.000	0.000	0.000	0.000
189	A	199	SER	0	-0.043	-0.015	8.065	0.059	0.059	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.036	0.009	10.145	-0.926	-0.926	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.044	-0.025	13.015	-1.124	-1.124	0.000	0.000	0.000	0.000
192	A	202	TRP	0	0.003	-0.002	12.090	-1.757	-1.757	0.000	0.000	0.000	0.000
193	A	203	VAL	0	0.008	0.008	11.741	-0.791	-0.791	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.804	-0.865	14.601	14.094	14.094	0.000	0.000	0.000	0.000
195	A	205	GLY	0	-0.011	-0.007	17.771	-0.245	-0.245	0.000	0.000	0.000	0.000
196	A	206	GLN	0	-0.018	-0.005	17.593	-1.235	-1.235	0.000	0.000	0.000	0.000
197	A	207	SER	0	-0.038	-0.020	22.346	-0.487	-0.487	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.051	0.024	26.141	0.023	0.023	0.000	0.000	0.000	0.000
199	A	209	ARG	1	0.867	0.938	28.522	-10.131	-10.131	0.000	0.000	0.000	0.000
200	A	210	THR	0	0.027	0.006	31.118	-0.214	-0.214	0.000	0.000	0.000	0.000
201	A	211	TYR	0	0.007	-0.006	29.466	-0.397	-0.397	0.000	0.000	0.000	0.000
202	A	212	ARG	1	0.823	0.884	30.857	-9.810	-9.810	0.000	0.000	0.000	0.000
203	A	213	HIS	0	-0.004	0.015	34.662	0.026	0.026	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.046	0.037	38.284	0.002	0.002	0.000	0.000	0.000	0.000
205	A	215	PRO	0	0.007	-0.008	41.331	0.084	0.084	0.000	0.000	0.000	0.000
206	A	216	ASN	0	-0.028	-0.019	38.389	-0.142	-0.142	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.050	-0.024	39.056	0.127	0.127	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.056	0.023	38.621	-0.227	-0.227	0.000	0.000	0.000	0.000
209	A	219	THR	0	-0.014	-0.029	38.254	0.231	0.231	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.880	0.950	28.915	-10.241	-10.241	0.000	0.000	0.000	0.000
211	A	221	LYS	1	0.967	0.982	33.764	-7.457	-7.457	0.000	0.000	0.000	0.000
212	A	222	SER	0	-0.019	-0.006	34.656	0.134	0.134	0.000	0.000	0.000	0.000
213	A	223	TRP	0	0.003	-0.001	31.774	0.084	0.084	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.012	-0.002	29.618	0.215	0.215	0.000	0.000	0.000	0.000
215	A	225	ALA	0	0.034	0.029	28.006	0.385	0.385	0.000	0.000	0.000	0.000
216	A	226	GLY	0	0.037	0.023	27.838	0.285	0.285	0.000	0.000	0.000	0.000
217	A	227	ASP	-1	-0.866	-0.926	28.075	11.213	11.213	0.000	0.000	0.000	0.000
218	A	228	ALA	0	0.018	0.013	24.071	0.358	0.358	0.000	0.000	0.000	0.000
219	A	229	THR	0	0.008	-0.012	23.495	0.480	0.480	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.061	-0.043	24.554	0.304	0.304	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.886	0.912	20.661	-13.706	-13.706	0.000	0.000	0.000	0.000
222	A	232	ALA	0	0.019	0.022	19.960	0.552	0.552	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.008	0.006	20.049	0.550	0.550	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.895	0.951	21.680	-13.130	-13.130	0.000	0.000	0.000	0.000
225	A	235	LEU	0	0.000	-0.004	16.784	0.077	0.077	0.000	0.000	0.000	0.000
226	A	236	ALA	0	0.043	0.025	17.069	0.807	0.807	0.000	0.000	0.000	0.000
227	A	237	LEU	0	-0.029	-0.023	18.138	0.152	0.152	0.000	0.000	0.000	0.000
228	A	238	MET	0	-0.050	-0.014	17.384	-0.464	-0.464	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.053	0.036	14.030	0.348	0.348	0.000	0.000	0.000	0.000
230	A	240	LYS	1	0.867	0.939	15.417	-13.265	-13.265	0.000	0.000	0.000	0.000
231	A	241	THR	0	-0.125	-0.071	18.230	-0.638	-0.638	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.000	0.000	14.834	-0.243	-0.243	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-0.962	-0.971	14.154	20.484	20.484	0.000	0.000	0.000	0.000
234	A	244	MET	0	-0.023	-0.007	9.975	1.382	1.382	0.000	0.000	0.000	0.000
235	A	245	GLY	0	0.004	-0.007	8.405	-1.964	-1.964	0.000	0.000	0.000	0.000
236	A	246	TYR	0	-0.062	-0.050	6.985	2.263	2.263	0.000	0.000	0.000	0.000
237	A	247	PRO	0	0.037	0.014	2.309	-10.091	-7.448	2.309	-1.824	-3.128	0.019
238	A	248	SER	0	0.043	0.029	4.103	-4.711	-4.557	0.000	-0.041	-0.113	0.000
239	A	249	ALA	0	0.008	0.004	6.864	-4.215	-4.215	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.067	-0.024	9.843	-3.025	-3.025	0.000	0.000	0.000	0.000
241	A	251	THR	0	0.010	-0.037	8.233	-1.012	-1.012	0.000	0.000	0.000	0.000
242	A	252	ALA	0	0.002	0.005	9.196	-0.094	-0.094	0.000	0.000	0.000	0.000
243	A	253	PRO	0	0.034	0.002	10.424	-2.022	-2.022	0.000	0.000	0.000	0.000
244	A	254	VAL	0	-0.025	-0.002	13.517	-1.442	-1.442	0.000	0.000	0.000	0.000
245	A	255	TRP	0	-0.094	-0.054	12.804	-1.525	-1.525	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.055	0.051	12.505	0.383	0.383	0.000	0.000	0.000	0.000
247	A	257	PHE	0	-0.010	-0.027	13.168	-1.982	-1.982	0.000	0.000	0.000	0.000
248	A	258	TYR	0	-0.001	-0.046	13.056	-1.924	-1.924	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.881	-0.940	15.000	18.191	18.191	0.000	0.000	0.000	0.000
250	A	260	VAL	0	-0.052	-0.008	16.729	-1.142	-1.142	0.000	0.000	0.000	0.000
251	A	261	SER	0	-0.113	-0.070	18.930	-0.943	-0.943	0.000	0.000	0.000	0.000
252	A	262	PHE	0	-0.054	-0.024	19.152	-0.817	-0.817	0.000	0.000	0.000	0.000
253	A	263	LYS	1	0.849	0.929	20.856	-11.935	-11.935	0.000	0.000	0.000	0.000
254	A	264	GLY	0	0.047	0.028	18.823	-0.520	-0.520	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-0.952	-0.958	18.880	14.318	14.318	0.000	0.000	0.000	0.000
256	A	266	SER	0	-0.031	-0.030	15.797	1.250	1.250	0.000	0.000	0.000	0.000
257	A	267	PHE	0	-0.073	-0.032	15.444	-1.032	-1.032	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.836	0.907	17.184	-12.554	-12.554	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.026	-0.002	15.137	-0.211	-0.211	0.000	0.000	0.000	0.000
260	A	270	GLN	0	-0.043	-0.025	19.786	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	271	ARG	1	0.934	0.977	21.712	-11.299	-11.299	0.000	0.000	0.000	0.000
262	A	272	PRO	0	0.006	0.010	18.579	0.474	0.474	0.000	0.000	0.000	0.000
263	A	273	TYR	0	-0.011	-0.008	15.608	-0.797	-0.797	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.026	-0.007	20.476	0.159	0.159	0.000	0.000	0.000	0.000
265	A	275	SER	0	-0.072	-0.050	23.385	0.142	0.142	0.000	0.000	0.000	0.000
266	A	276	TYR	0	-0.037	-0.030	26.325	-0.242	-0.242	0.000	0.000	0.000	0.000
267	A	277	VAL	0	-0.004	0.002	25.515	-0.403	-0.403	0.000	0.000	0.000	0.000
268	A	278	MET	0	-0.051	-0.015	28.482	-0.235	-0.235	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.813	-0.865	30.438	9.397	9.397	0.000	0.000	0.000	0.000
270	A	280	ASN	0	-0.035	-0.034	31.451	-0.530	-0.530	0.000	0.000	0.000	0.000
271	A	281	VAL	0	-0.072	0.003	31.996	-0.132	-0.132	0.000	0.000	0.000	0.000
272	A	282	LEU	0	0.020	0.028	33.692	-0.267	-0.267	0.000	0.000	0.000	0.000
273	A	283	PHE	0	0.013	-0.015	35.688	0.139	0.139	0.000	0.000	0.000	0.000
274	A	284	LYS	1	0.826	0.920	37.295	-8.326	-8.326	0.000	0.000	0.000	0.000
275	A	285	ILE	0	-0.033	0.001	41.723	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	286	SER	0	0.023	0.007	44.746	-0.191	-0.191	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.037	0.017	47.554	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	288	PRO	0	-0.027	0.003	47.222	0.158	0.158	0.000	0.000	0.000	0.000
279	A	289	ALA	0	0.075	0.043	46.523	-0.124	-0.124	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.741	-0.841	40.668	7.806	7.806	0.000	0.000	0.000	0.000
281	A	291	PHE	0	0.029	-0.003	38.541	-0.136	-0.136	0.000	0.000	0.000	0.000
282	A	292	HIS	0	-0.037	-0.028	38.197	0.034	0.034	0.000	0.000	0.000	0.000
283	A	293	SER	0	0.016	-0.011	43.132	-0.166	-0.166	0.000	0.000	0.000	0.000
284	A	294	GLN	0	-0.073	-0.035	44.275	-0.242	-0.242	0.000	0.000	0.000	0.000
285	A	295	THR	0	-0.019	-0.027	44.886	-0.125	-0.125	0.000	0.000	0.000	0.000
286	A	296	ALA	0	0.031	0.021	47.659	-0.129	-0.129	0.000	0.000	0.000	0.000
287	A	297	VAL	0	0.014	0.007	50.079	-0.151	-0.151	0.000	0.000	0.000	0.000
288	A	298	GLU	-1	-0.821	-0.891	47.502	6.435	6.435	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.033	0.026	51.879	-0.122	-0.122	0.000	0.000	0.000	0.000
290	A	300	ALA	0	0.021	0.003	53.785	-0.128	-0.128	0.000	0.000	0.000	0.000
291	A	301	MET	0	-0.069	-0.025	54.762	-0.131	-0.131	0.000	0.000	0.000	0.000
292	A	302	THR	0	-0.012	-0.010	55.092	-0.100	-0.100	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.007	-0.011	57.178	-0.110	-0.110	0.000	0.000	0.000	0.000
294	A	304	TYR	0	-0.010	0.021	59.824	-0.122	-0.122	0.000	0.000	0.000	0.000
295	A	305	GLU	-1	-0.939	-0.972	59.541	5.134	5.134	0.000	0.000	0.000	0.000
296	A	306	GLN	0	0.002	0.005	61.382	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	307	MET	0	-0.050	-0.023	63.794	-0.051	-0.051	0.000	0.000	0.000	0.000
298	A	308	GLN	0	-0.021	0.000	65.729	-0.141	-0.141	0.000	0.000	0.000	0.000
299	A	309	ALA	0	-0.047	-0.024	66.887	-0.086	-0.086	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.048	-0.015	68.001	-0.069	-0.069	0.000	0.000	0.000	0.000
301	A	311	GLY	0	-0.038	-0.007	69.730	-0.062	-0.062	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.826	0.925	68.541	-4.478	-4.478	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.007	-0.014	68.152	0.059	0.059	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.011	-0.011	64.561	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	315	ALA	0	-0.073	-0.040	66.225	0.024	0.024	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.777	-0.889	69.321	4.490	4.490	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.026	0.011	62.892	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.941	-0.973	66.693	4.581	4.581	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.745	0.864	60.862	-5.105	-5.105	0.000	0.000	0.000	0.000
310	A	320	VAL	0	0.020	0.008	57.478	-0.019	-0.019	0.000	0.000	0.000	0.000
311	A	321	THR	0	-0.026	-0.025	56.331	0.051	0.051	0.000	0.000	0.000	0.000
312	A	322	ILE	0	-0.017	-0.016	51.097	0.004	0.004	0.000	0.000	0.000	0.000
313	A	323	ARG	1	0.795	0.880	49.483	-6.020	-6.020	0.000	0.000	0.000	0.000
314	A	324	THR	0	-0.005	-0.044	46.814	0.100	0.100	0.000	0.000	0.000	0.000
315	A	325	HIS	0	0.022	0.005	41.035	0.145	0.145	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.785	-0.886	38.737	7.990	7.990	0.000	0.000	0.000	0.000
317	A	327	ALA	0	-0.034	-0.014	38.859	-0.060	-0.060	0.000	0.000	0.000	0.000
318	A	328	CYS	0	-0.016	-0.001	40.864	-0.046	-0.046	0.000	0.000	0.000	0.000
319	A	329	ILE	0	0.012	0.008	44.226	-0.081	-0.081	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.764	0.859	39.007	-7.837	-7.837	0.000	0.000	0.000	0.000
321	A	331	ILE	0	-0.049	-0.016	38.699	0.143	0.143	0.000	0.000	0.000	0.000
322	A	332	ILE	0	0.015	0.011	43.040	-0.059	-0.059	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.756	-0.835	46.222	6.010	6.010	0.000	0.000	0.000	0.000
324	A	334	LYS	1	0.783	0.883	47.602	-6.589	-6.589	0.000	0.000	0.000	0.000
325	A	335	LYS	1	0.876	0.923	50.521	-6.199	-6.199	0.000	0.000	0.000	0.000
326	A	336	GLY	0	0.043	0.031	53.787	0.056	0.056	0.000	0.000	0.000	0.000
327	A	337	PRO	0	0.012	-0.007	56.521	-0.012	-0.012	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.021	-0.008	52.734	0.121	0.121	0.000	0.000	0.000	0.000
329	A	339	ASN	0	-0.066	-0.031	53.183	-0.187	-0.187	0.000	0.000	0.000	0.000
330	A	340	ASN	0	-0.012	0.000	49.995	0.002	0.002	0.000	0.000	0.000	0.000
331	A	341	PRO	0	0.075	0.026	51.103	0.054	0.054	0.000	0.000	0.000	0.000
332	A	342	ALA	0	0.012	0.006	46.648	0.037	0.037	0.000	0.000	0.000	0.000
333	A	343	ASP	-1	-0.836	-0.912	48.056	6.339	6.339	0.000	0.000	0.000	0.000
334	A	344	ARG	1	0.756	0.844	50.283	-5.672	-5.672	0.000	0.000	0.000	0.000
335	A	345	ASP	-1	-0.865	-0.940	45.931	6.800	6.800	0.000	0.000	0.000	0.000
336	A	346	HIS	0	-0.063	-0.043	42.850	0.311	0.311	0.000	0.000	0.000	0.000
337	A	347	CYS	0	-0.063	-0.006	47.362	-0.039	-0.039	0.000	0.000	0.000	0.000
338	A	348	ILE	0	0.065	0.022	49.175	-0.102	-0.102	0.000	0.000	0.000	0.000
339	A	349	GLN	0	0.043	0.005	50.983	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	350	TYR	0	0.012	-0.049	53.609	-0.133	-0.133	0.000	0.000	0.000	0.000
341	A	351	MET	0	-0.075	-0.024	47.143	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	352	VAL	0	0.009	0.014	52.989	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	353	ALA	0	0.022	0.007	54.963	-0.095	-0.095	0.000	0.000	0.000	0.000
344	A	354	ILE	0	-0.009	-0.005	56.319	-0.099	-0.099	0.000	0.000	0.000	0.000
345	A	355	PRO	0	-0.010	-0.003	55.031	-0.098	-0.098	0.000	0.000	0.000	0.000
346	A	356	LEU	0	0.014	0.010	58.215	-0.095	-0.095	0.000	0.000	0.000	0.000
347	A	357	LEU	0	-0.048	-0.008	60.820	-0.115	-0.115	0.000	0.000	0.000	0.000
348	A	358	PHE	0	-0.106	-0.064	60.680	-0.101	-0.101	0.000	0.000	0.000	0.000
349	A	359	GLY	0	0.049	0.035	60.612	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.797	0.865	57.422	-5.232	-5.232	0.000	0.000	0.000	0.000
351	A	361	LEU	0	0.066	0.024	51.325	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	362	THR	0	-0.063	-0.054	53.165	0.076	0.076	0.000	0.000	0.000	0.000
353	A	363	ALA	0	0.069	0.016	50.726	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	364	ALA	0	0.012	0.005	52.466	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.757	-0.840	55.692	5.407	5.407	0.000	0.000	0.000	0.000
356	A	366	TYR	0	-0.007	0.003	49.716	-0.078	-0.078	0.000	0.000	0.000	0.000
357	A	367	GLU	-1	-0.885	-0.941	53.997	5.839	5.839	0.000	0.000	0.000	0.000
358	A	368	ASP	-1	-0.766	-0.863	56.590	5.490	5.490	0.000	0.000	0.000	0.000
359	A	369	ASN	0	-0.084	-0.036	59.321	-0.165	-0.165	0.000	0.000	0.000	0.000
360	A	370	VAL	0	-0.021	0.003	59.313	-0.090	-0.090	0.000	0.000	0.000	0.000
361	A	371	ALA	0	0.039	0.014	58.301	-0.074	-0.074	0.000	0.000	0.000	0.000
362	A	372	GLN	0	-0.068	-0.034	60.398	-0.116	-0.116	0.000	0.000	0.000	0.000
363	A	373	ASP	-1	-0.818	-0.887	63.814	4.723	4.723	0.000	0.000	0.000	0.000
364	A	374	LYS	1	0.941	0.956	64.048	-4.720	-4.720	0.000	0.000	0.000	0.000
365	A	375	ARG	1	0.868	0.909	65.739	-4.715	-4.715	0.000	0.000	0.000	0.000
366	A	376	ILE	0	0.025	0.022	59.273	0.024	0.024	0.000	0.000	0.000	0.000
367	A	377	ASP	-1	-0.791	-0.870	60.041	5.400	5.400	0.000	0.000	0.000	0.000
368	A	378	ALA	0	-0.025	-0.015	61.964	0.011	0.011	0.000	0.000	0.000	0.000
369	A	379	LEU	0	-0.015	0.007	60.751	-0.037	-0.037	0.000	0.000	0.000	0.000
370	A	380	ARG	1	0.747	0.822	56.105	-5.506	-5.506	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-0.942	-0.969	58.957	5.337	5.337	0.000	0.000	0.000	0.000
372	A	382	LYS	1	0.818	0.924	61.346	-4.820	-4.820	0.000	0.000	0.000	0.000
373	A	383	ILE	0	-0.053	-0.015	55.326	0.022	0.022	0.000	0.000	0.000	0.000
374	A	384	ASN	0	-0.081	-0.038	56.058	0.061	0.061	0.000	0.000	0.000	0.000
375	A	385	CYS	0	-0.020	-0.004	50.965	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	386	PHE	0	-0.011	-0.009	50.782	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	387	GLU	-1	-0.807	-0.884	43.296	7.187	7.187	0.000	0.000	0.000	0.000
378	A	388	ASP	-1	-0.820	-0.899	46.974	6.298	6.298	0.000	0.000	0.000	0.000
379	A	389	PRO	0	0.016	-0.015	43.844	0.146	0.146	0.000	0.000	0.000	0.000
380	A	390	ALA	0	0.003	0.018	42.851	0.188	0.188	0.000	0.000	0.000	0.000
381	A	391	PHE	0	0.020	0.012	42.885	0.124	0.124	0.000	0.000	0.000	0.000
382	A	392	THR	0	-0.039	-0.068	39.802	0.138	0.138	0.000	0.000	0.000	0.000
383	A	393	ALA	0	-0.037	-0.009	38.734	0.237	0.237	0.000	0.000	0.000	0.000
384	A	394	ASP	-1	-0.823	-0.923	38.060	7.322	7.322	0.000	0.000	0.000	0.000
385	A	395	TYR	0	-0.104	-0.062	36.091	0.215	0.215	0.000	0.000	0.000	0.000
386	A	396	HIS	0	-0.026	-0.019	34.468	0.378	0.378	0.000	0.000	0.000	0.000
387	A	397	ASP	-1	-0.824	-0.891	33.497	8.591	8.591	0.000	0.000	0.000	0.000
388	A	398	PRO	0	-0.045	-0.025	30.135	0.000	0.000	0.000	0.000	0.000	0.000
389	A	399	GLU	-1	-0.917	-0.946	32.241	8.631	8.631	0.000	0.000	0.000	0.000
390	A	400	LYS	1	0.752	0.873	34.832	-7.252	-7.252	0.000	0.000	0.000	0.000
391	A	401	ARG	1	0.823	0.915	30.070	-9.509	-9.509	0.000	0.000	0.000	0.000
392	A	402	ALA	0	0.015	0.020	36.298	-0.061	-0.061	0.000	0.000	0.000	0.000
393	A	403	ILE	0	-0.012	-0.010	38.901	0.122	0.122	0.000	0.000	0.000	0.000
394	A	404	ALA	0	0.015	0.037	41.954	-0.158	-0.158	0.000	0.000	0.000	0.000
395	A	405	ASN	0	-0.008	0.017	45.040	-0.042	-0.042	0.000	0.000	0.000	0.000
396	A	406	ALA	0	0.018	0.024	48.389	-0.029	-0.029	0.000	0.000	0.000	0.000
397	A	407	ILE	0	-0.007	0.002	51.844	0.001	0.001	0.000	0.000	0.000	0.000
398	A	408	THR	0	0.018	0.020	55.247	-0.069	-0.069	0.000	0.000	0.000	0.000
399	A	409	LEU	0	0.003	0.004	58.744	0.021	0.021	0.000	0.000	0.000	0.000
400	A	410	GLU	-1	-0.730	-0.856	61.535	5.061	5.061	0.000	0.000	0.000	0.000
401	A	411	PHE	0	0.013	0.000	64.907	0.019	0.019	0.000	0.000	0.000	0.000
402	A	412	THR	0	0.016	0.004	68.296	-0.056	-0.056	0.000	0.000	0.000	0.000
403	A	413	ASP	-1	-0.888	-0.921	71.314	4.302	4.302	0.000	0.000	0.000	0.000
404	A	414	GLY	0	-0.001	0.012	71.715	-0.048	-0.048	0.000	0.000	0.000	0.000
405	A	415	THR	0	-0.106	-0.080	69.345	0.059	0.059	0.000	0.000	0.000	0.000
406	A	416	ARG	1	0.947	0.965	64.285	-4.690	-4.690	0.000	0.000	0.000	0.000
407	A	417	PHE	0	-0.015	-0.010	62.243	-0.055	-0.055	0.000	0.000	0.000	0.000
408	A	418	GLU	-1	-0.939	-0.971	60.025	5.056	5.056	0.000	0.000	0.000	0.000
409	A	419	GLU	-1	-0.827	-0.887	54.034	5.833	5.833	0.000	0.000	0.000	0.000
410	A	420	VAL	0	0.021	0.009	54.426	0.048	0.048	0.000	0.000	0.000	0.000
411	A	421	VAL	0	-0.014	-0.016	49.981	0.100	0.100	0.000	0.000	0.000	0.000
412	A	422	VAL	0	-0.007	0.002	47.495	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	423	GLU	-1	-0.780	-0.871	44.001	6.930	6.930	0.000	0.000	0.000	0.000
414	A	424	TYR	0	-0.030	-0.065	40.950	0.211	0.211	0.000	0.000	0.000	0.000
415	A	425	PRO	0	0.033	0.024	42.149	-0.117	-0.117	0.000	0.000	0.000	0.000
416	A	426	ILE	0	0.008	-0.013	43.816	0.131	0.131	0.000	0.000	0.000	0.000
417	A	427	GLY	0	-0.002	0.001	42.230	0.031	0.031	0.000	0.000	0.000	0.000
418	A	428	HIS	0	-0.025	-0.021	38.194	0.151	0.151	0.000	0.000	0.000	0.000
419	A	429	ALA	0	0.030	0.007	36.483	-0.109	-0.109	0.000	0.000	0.000	0.000
420	A	430	ARG	1	0.827	0.910	37.994	-7.706	-7.706	0.000	0.000	0.000	0.000
421	A	431	ARG	1	0.833	0.898	41.396	-6.688	-6.688	0.000	0.000	0.000	0.000
422	A	432	ARG	1	0.821	0.914	35.828	-8.288	-8.288	0.000	0.000	0.000	0.000
423	A	433	GLN	0	-0.054	-0.020	42.877	-0.041	-0.041	0.000	0.000	0.000	0.000
424	A	434	ASP	-1	-0.816	-0.899	46.172	6.304	6.304	0.000	0.000	0.000	0.000
425	A	435	GLY	0	0.019	0.013	44.772	-0.074	-0.074	0.000	0.000	0.000	0.000
426	A	436	ILE	0	-0.018	-0.016	41.050	0.028	0.028	0.000	0.000	0.000	0.000
427	A	437	PRO	0	-0.010	-0.011	45.035	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	438	LYS	1	0.861	0.917	47.553	-6.311	-6.311	0.000	0.000	0.000	0.000
429	A	439	LEU	0	-0.027	0.005	40.248	0.000	0.000	0.000	0.000	0.000	0.000
430	A	440	VAL	0	-0.004	-0.005	44.881	0.027	0.027	0.000	0.000	0.000	0.000
431	A	441	ASP	-1	-0.865	-0.915	46.642	6.192	6.192	0.000	0.000	0.000	0.000
432	A	442	LYS	1	0.866	0.923	40.982	-7.525	-7.525	0.000	0.000	0.000	0.000
433	A	443	PHE	0	0.006	-0.003	42.226	-0.017	-0.017	0.000	0.000	0.000	0.000
434	A	444	LYS	1	0.923	0.951	45.376	-6.080	-6.080	0.000	0.000	0.000	0.000
435	A	445	ILE	0	0.005	0.009	48.908	-0.083	-0.083	0.000	0.000	0.000	0.000
436	A	446	ASN	0	0.004	-0.020	43.952	-0.167	-0.167	0.000	0.000	0.000	0.000
437	A	447	LEU	0	-0.054	-0.022	44.622	0.017	0.017	0.000	0.000	0.000	0.000
438	A	448	ALA	0	-0.041	-0.034	47.521	-0.048	-0.048	0.000	0.000	0.000	0.000
439	A	449	ARG	1	0.770	0.888	47.130	-6.578	-6.578	0.000	0.000	0.000	0.000
440	A	450	GLN	0	-0.057	-0.020	45.362	-0.041	-0.041	0.000	0.000	0.000	0.000
441	A	451	PHE	0	-0.015	0.011	44.194	-0.017	-0.017	0.000	0.000	0.000	0.000
442	A	452	PRO	0	0.039	0.030	50.223	-0.113	-0.113	0.000	0.000	0.000	0.000
443	A	453	THR	0	0.060	0.011	52.633	0.099	0.099	0.000	0.000	0.000	0.000
444	A	454	ARG	1	0.959	0.971	53.559	-5.539	-5.539	0.000	0.000	0.000	0.000
445	A	455	GLN	0	-0.052	-0.030	46.982	-0.090	-0.090	0.000	0.000	0.000	0.000
446	A	456	GLN	0	-0.014	-0.003	48.738	0.084	0.084	0.000	0.000	0.000	0.000
447	A	457	GLN	0	-0.040	-0.032	49.267	0.003	0.003	0.000	0.000	0.000	0.000
448	A	458	ARG	1	0.946	0.978	47.490	-6.140	-6.140	0.000	0.000	0.000	0.000
449	A	459	ILE	0	0.034	0.030	43.491	0.091	0.091	0.000	0.000	0.000	0.000
450	A	460	LEU	0	0.025	0.029	44.932	0.123	0.123	0.000	0.000	0.000	0.000
451	A	461	GLU	-1	-0.907	-0.962	46.431	6.093	6.093	0.000	0.000	0.000	0.000
452	A	462	VAL	0	-0.058	-0.032	42.038	0.017	0.017	0.000	0.000	0.000	0.000
453	A	463	SER	0	0.013	-0.002	41.862	0.214	0.214	0.000	0.000	0.000	0.000
454	A	464	LEU	0	0.001	0.005	42.227	0.120	0.120	0.000	0.000	0.000	0.000
455	A	465	ASP	-1	-0.850	-0.919	44.147	6.906	6.906	0.000	0.000	0.000	0.000
456	A	466	ARG	1	0.836	0.881	36.023	-8.038	-8.038	0.000	0.000	0.000	0.000
457	A	467	ALA	0	0.035	0.025	39.297	0.205	0.205	0.000	0.000	0.000	0.000
458	A	468	ARG	1	0.898	0.960	40.302	-6.477	-6.477	0.000	0.000	0.000	0.000
459	A	469	LEU	0	-0.025	-0.008	37.327	0.104	0.104	0.000	0.000	0.000	0.000
460	A	470	GLU	-1	-0.820	-0.893	34.632	8.744	8.744	0.000	0.000	0.000	0.000
461	A	471	GLN	0	-0.044	-0.040	35.447	0.220	0.220	0.000	0.000	0.000	0.000
462	A	472	MET	0	-0.028	0.018	37.697	-0.020	-0.020	0.000	0.000	0.000	0.000
463	A	473	PRO	0	0.019	0.011	35.534	0.274	0.274	0.000	0.000	0.000	0.000
464	A	474	VAL	0	-0.001	-0.017	31.583	-0.187	-0.187	0.000	0.000	0.000	0.000
465	A	475	ASN	0	-0.009	-0.018	34.960	0.057	0.057	0.000	0.000	0.000	0.000
466	A	476	GLU	-1	-0.864	-0.935	36.947	7.496	7.496	0.000	0.000	0.000	0.000
467	A	477	TYR	0	0.019	-0.014	37.301	-0.148	-0.148	0.000	0.000	0.000	0.000
468	A	478	LEU	0	0.017	-0.003	34.493	-0.139	-0.139	0.000	0.000	0.000	0.000
469	A	479	ASP	-1	-0.764	-0.862	38.998	7.467	7.467	0.000	0.000	0.000	0.000
470	A	480	LEU	0	-0.092	-0.032	41.937	-0.248	-0.248	0.000	0.000	0.000	0.000
471	A	481	TYR	0	-0.014	-0.018	40.729	-0.209	-0.209	0.000	0.000	0.000	0.000
472	A	482	VAL	0	-0.003	0.018	42.250	0.024	0.024	0.000	0.000	0.000	0.000
473	A	483	ILE	0	-0.033	-0.010	44.281	-0.226	-0.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)